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MassBank Record: MSBNK-Chubu_Univ-UT001462

Phosphatidylethanolamine lyso alkenyl 16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 3.04; Exp: 1

Mass Spectrum
100.0150.0200.0250.0300.0350.0400.0450.0m/z0.000200.0400.0600.0800.01000Abundance
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Chubu_Univ-UT001462
RECORD_TITLE: Phosphatidylethanolamine lyso alkenyl 16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 3.04; Exp: 1
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.08.03)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: Taguchi, R.; Ishikawa, M. Precise and Global Identification of Phospholipid Molecular Species by an Orbitrap Mass Spectrometer and Automated Search Engine Lipid Search. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034

CH$NAME: Phosphatidylethanolamine lyso alkenyl 16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenylglycerophosphoethanolamines
CH$FORMULA: C21H44NO6P
CH$EXACT_MASS: 437.29062
CH$SMILES: CCCCCCCCCCCCCCC=COC(CO)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-21(19-23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15+
CH$LINK: INCHIKEY LULXDGNUFGVYDS-BMRADRMJSA-N
SP$SCIENTIFIC_NAME: Mus musculus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
SP$LINK: NCBI-TAXONOMY 10090
SP$SAMPLE: brain

AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30%
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Develosil C30, Nomura Chemical
AC$CHROMATOGRAPHY: FLOW_GRADIENT add 95/5 at 0 min, 70/30 at 40 min, 50/50 at 41 min, 50/50 at 90 min
AC$CHROMATOGRAPHY: FLOW_RATE add 100 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.03 min (in paper: 3 min)
AC$CHROMATOGRAPHY: SOLVENT A acetonitrile-methanol-water (19:19:2) with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
AC$CHROMATOGRAPHY: SOLVENT B 2-propanol with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)

MS$FOCUSED_ION: PRECURSOR_M/Z 436.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-002b-0915000000-dc9f526919045faed87a
PK$ANNOTATION: m/z num type mass error(ppm) formula
  195.93 1 [lyso_PE(lyso,-)-H2O]- 196.0374839788 -547 C5H11NO5P-
  239.12 1 [fa(alkenyl-16:0)-H]- 239.2374906172 -490 C16H31O-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  135.00 5.0 4
  139.87 68.9 59
  152.69 10.0 9
  166.10 6.7 6
  195.93 1158.4 999
  196.82 4.4 4
  206.90 25.2 22
  236.99 16.7 14
  239.12 203.2 175
  324.85 5.5 5
  353.78 4.9 4
  372.58 7.9 7
  375.07 663.5 572
  376.16 69.3 60
  392.97 32.7 28
  393.94 13.8 12
  421.25 12.4 11
//

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